2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate

C25H22Br2N4O5 — CID 155699002

IUPAC2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
SMILESCC(=O)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C25H22Br2N4O5/c1-17(32)16-36-24(33)11-12-30(15-18-5-3-2-4-6-18)20-9-7-19(8-10-20)28-29-25-22(26)13-21(31(34)35)14-23(25)27/h2-10,13-14H,11-12,15-16H2,1H3/b29-28+
InChIKeyOPDWZFPYDBCXJU-ZQHSETAFSA-N
MW618.28 g/mol
LogP7.06
Rot. Bonds11

About 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate

2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate (PubChem CID 155699002) has the molecular formula C25H22Br2N4O5 and a molecular weight of 618.28 g/mol. Its IUPAC name is 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate.

Molecular Properties

Compound Name2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
PubChem CID155699002
Molecular FormulaC25H22Br2N4O5
Molecular Weight618.28 g/mol
Exact Mass616.00
IUPAC Name2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
SMILESCC(=O)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)cc1
InChIInChI=1S/C25H22Br2N4O5/c1-17(32)16-36-24(33)11-12-30(15-18-5-3-2-4-6-18)20-9-7-19(8-10-20)28-29-25-22(26)13-21(31(34)35)14-23(25)27/h2-10,13-14H,11-12,15-16H2,1H3/b29-28+
InChIKeyOPDWZFPYDBCXJU-ZQHSETAFSA-N
XLogP7.06
TPSA114.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.28
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-oxopropyl 3-[4-[(2-chloro-4-nitrophenyl)diazenyl]-N-[3-oxo-3-(2-oxopropoxy)propyl]anilino]propanoate
CID 90138075
2-[4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]ethanol
CID 141406177
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
3-[3-acetamido-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylanilino]propanoic acid
CID 90954472
methyl 3-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propanoate
CID 131883039
2-[N-(2-cyanoethyl)-4-[(2,4-dinitrophenyl)diazenyl]anilino]ethyl benzoate;3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(2-prop-1-en-2-yloxyethyl)anilino]propanenitrile;fluoromethane;methyl 2-[N-ethyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]acetate;methyl 3-[4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-N-(3-methoxy-3-oxopropyl)anilino]propanoate;2-methylprop-2-enyl 3-[N-benzyl-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]anilino]propanoate
CID 165091034
4-[(2,6-dibromo-4-nitrophenyl)diazenyl]-N-ethylaniline
CID 122650846
methyl 3-[3-acetamido-N-benzyl-4-[2-(2-chloro-4-nitrophenyl)hydrazinyl]anilino]propanoate
CID 155699054
N-[2-[N-(2-acetamidoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl]acetamide
CID 101391928
N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 4-[(3R,4R)-3,4-bis[[(2S)-2-amino-3-phenylpropanoyl]amino]pyrrolidin-1-yl]-4-oxobutanoate
CID 11803412

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate?
The IUPAC name of 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate (CID 155699002) is 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate.
What is the SMILES notation for 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate?
The canonical SMILES for 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate is CC(=O)COC(=O)CCN(Cc1ccccc1)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2Br)cc1.
What is the InChIKey of 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate?
The InChIKey is OPDWZFPYDBCXJU-ZQHSETAFSA-N. The full InChI is InChI=1S/C25H22Br2N4O5/c1-17(32)16-36-24(33)11-12-30(15-18-5-3-2-4-6-18)20-9-7-19(8-10-20)28-29-25-22(26)13-21(31(34)35)14-23(25)27/h2-10,13-14H,11-12,15-16H2,1H3/b29-28+.
What are the key properties of 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate?
2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate has a molecular weight of 618.28 g/mol, XLogP of 7.06, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate is sourced from PubChem (CID 155699002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).